ASINEX-ZINC04861717

MMsINC code: MMs00388323

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₃S
• SMILES: S(CC(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1)C=1NC(=O)C=C(N=1)C
• InChI: InChI=1/C20H24N4O3S/c1-13-11-17(25)24-20(21-13)28-12-18(26)22-16-9-7-14(8-10-16)19(27)23-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,22,26)(H,23,27)(H,21,24,25)

Potential Energy
Epot(MMFF94)=40.9609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.503 g/mol
• logS: -5.6343
• SlogP: 2.8104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0166768
• Sterimol/B1: 2.57045
• Sterimol/B2: 3.07633
• Sterimol/B3: 3.82
• Sterimol/B4: 6.31928
• Sterimol/L: 22.6619

Surface and Volume Properties

• Accessible surface: 701.547
• Positive charged surface: 447.122
• Negative charged surface: 254.426
• Volume: 373.625
• Hydrophobic surface: 498.012
• Hydrophilic surface: 203.535

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1